N-[2-[[3-(carbamoylcarbamothioyl)-3,4-dichloro-4-hydroxycyclohexa-1,5-dien-1-yl]methyl]phenyl]-1,3-thiazole-4-carboxamide

C19H16Cl2N4O3S2 — CID 91494559

IUPACN-[2-[[3-(carbamoylcarbamothioyl)-3,4-dichloro-4-hydroxycyclohexa-1,5-dien-1-yl]methyl]phenyl]-1,3-thiazole-4-carboxamide
SMILESNC(=O)NC(=S)C1(Cl)C=C(Cc2ccccc2NC(=O)c2cscn2)C=CC1(O)Cl
InChIInChI=1S/C19H16Cl2N4O3S2/c20-18(16(29)25-17(22)27)8-11(5-6-19(18,21)28)7-12-3-1-2-4-13(12)24-15(26)14-9-30-10-23-14/h1-6,8-10,28H,7H2,(H,24,26)(H3,22,25,27,29)
InChIKeyAFBRDIOMWHJZQY-UHFFFAOYSA-N
MW483.40 g/mol
LogP3.33
Rot. Bonds5

About N-[2-[[3-(carbamoylcarbamothioyl)-3,4-dichloro-4-hydroxycyclohexa-1,5-dien-1-yl]methyl]phenyl]-1,3-thiazole-4-carboxamide

N-[2-[[3-(carbamoylcarbamothioyl)-3,4-dichloro-4-hydroxycyclohexa-1,5-dien-1-yl]methyl]phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 91494559) has the molecular formula C19H16Cl2N4O3S2 and a molecular weight of 483.40 g/mol. Its IUPAC name is N-[2-[[3-(carbamoylcarbamothioyl)-3,4-dichloro-4-hydroxycyclohexa-1,5-dien-1-yl]methyl]phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[[3-(carbamoylcarbamothioyl)-3,4-dichloro-4-hydroxycyclohexa-1,5-dien-1-yl]methyl]phenyl]-1,3-thiazole-4-carboxamide
PubChem CID91494559
Molecular FormulaC19H16Cl2N4O3S2
Molecular Weight483.40 g/mol
Exact Mass482.00
IUPAC NameN-[2-[[3-(carbamoylcarbamothioyl)-3,4-dichloro-4-hydroxycyclohexa-1,5-dien-1-yl]methyl]phenyl]-1,3-thiazole-4-carboxamide
SMILESNC(=O)NC(=S)C1(Cl)C=C(Cc2ccccc2NC(=O)c2cscn2)C=CC1(O)Cl
InChIInChI=1S/C19H16Cl2N4O3S2/c20-18(16(29)25-17(22)27)8-11(5-6-19(18,21)28)7-12-3-1-2-4-13(12)24-15(26)14-9-30-10-23-14/h1-6,8-10,28H,7H2,(H,24,26)(H3,22,25,27,29)
InChIKeyAFBRDIOMWHJZQY-UHFFFAOYSA-N
XLogP3.33
TPSA117.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.40
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[2-[[3-(carbamoylcarbamothioyl)-3,4-dichloro-4-hydroxycyclohexa-1,5-dien-1-yl]methyl]phenyl]-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

N-[2-[2-(methylamino)-2-oxoethyl]phenyl]-1,3-thiazole-4-carboxamide
CID 62045995
N-(2-ethylphenyl)-1,3-thiazole-4-carboxamide
CID 62046507
N-(2-chlorophenyl)-1,3-thiazole-4-carboxamide
CID 62046847
N-phenyl-1,3-thiazole-4-carboxamide
CID 62045972
N-(2-cyanophenyl)-1,3-thiazole-4-carboxamide
CID 63024235
2-[2-(1,3-thiazol-4-ylmethylcarbamoylamino)phenyl]acetic acid
CID 63825227
N-(2-piperidin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 62046501
N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]phenyl]furan-2-carboxamide
CID 91438325
N-(2-carbamothioylphenyl)pyridine-2-carboxamide
CID 24701542
N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-thiazole-4-carboxamide
CID 62045168
N-[2-(4-hydroxypiperidin-1-yl)phenyl]-1,3-thiazole-4-carboxamide
CID 110932033
5-ethyl-2-(1,3-thiazole-4-carbonylamino)benzoic acid
CID 110462206

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(carbamoylcarbamothioyl)-3,4-dichloro-4-hydroxycyclohexa-1,5-dien-1-yl]methyl]phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[[3-(carbamoylcarbamothioyl)-3,4-dichloro-4-hydroxycyclohexa-1,5-dien-1-yl]methyl]phenyl]-1,3-thiazole-4-carboxamide (CID 91494559) is N-[2-[[3-(carbamoylcarbamothioyl)-3,4-dichloro-4-hydroxycyclohexa-1,5-dien-1-yl]methyl]phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-[[3-(carbamoylcarbamothioyl)-3,4-dichloro-4-hydroxycyclohexa-1,5-dien-1-yl]methyl]phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[[3-(carbamoylcarbamothioyl)-3,4-dichloro-4-hydroxycyclohexa-1,5-dien-1-yl]methyl]phenyl]-1,3-thiazole-4-carboxamide is NC(=O)NC(=S)C1(Cl)C=C(Cc2ccccc2NC(=O)c2cscn2)C=CC1(O)Cl.
What is the InChIKey of N-[2-[[3-(carbamoylcarbamothioyl)-3,4-dichloro-4-hydroxycyclohexa-1,5-dien-1-yl]methyl]phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is AFBRDIOMWHJZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N4O3S2/c20-18(16(29)25-17(22)27)8-11(5-6-19(18,21)28)7-12-3-1-2-4-13(12)24-15(26)14-9-30-10-23-14/h1-6,8-10,28H,7H2,(H,24,26)(H3,22,25,27,29).
What are the key properties of N-[2-[[3-(carbamoylcarbamothioyl)-3,4-dichloro-4-hydroxycyclohexa-1,5-dien-1-yl]methyl]phenyl]-1,3-thiazole-4-carboxamide?
N-[2-[[3-(carbamoylcarbamothioyl)-3,4-dichloro-4-hydroxycyclohexa-1,5-dien-1-yl]methyl]phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 483.40 g/mol, XLogP of 3.33, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-(carbamoylcarbamothioyl)-3,4-dichloro-4-hydroxycyclohexa-1,5-dien-1-yl]methyl]phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 91494559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).