1-carbamothioyl-3-[3-(carbamothioylcarbamothioylamino)-6-phenylphenanthridin-8-yl]thiourea

C23H19N7S4 — CID 24840997

IUPAC1-carbamothioyl-3-[3-(carbamothioylcarbamothioylamino)-6-phenylphenanthridin-8-yl]thiourea
SMILESNC(=S)NC(=S)Nc1ccc2c(c1)nc(-c1ccccc1)c1cc(NC(=S)NC(N)=S)ccc12
InChIInChI=1S/C23H19N7S4/c24-20(31)29-22(33)26-13-6-8-15-16-9-7-14(27-23(34)30-21(25)32)11-18(16)28-19(17(15)10-13)12-4-2-1-3-5-12/h1-11H,(H4,24,26,29,31,33)(H4,25,27,30,32,34)
InChIKeyGSUGVMFPLCNHMD-UHFFFAOYSA-N
MW521.72 g/mol
LogP4.11
Rot. Bonds3

About 1-carbamothioyl-3-[3-(carbamothioylcarbamothioylamino)-6-phenylphenanthridin-8-yl]thiourea

1-carbamothioyl-3-[3-(carbamothioylcarbamothioylamino)-6-phenylphenanthridin-8-yl]thiourea (PubChem CID 24840997) has the molecular formula C23H19N7S4 and a molecular weight of 521.72 g/mol. Its IUPAC name is 1-carbamothioyl-3-[3-(carbamothioylcarbamothioylamino)-6-phenylphenanthridin-8-yl]thiourea.

Molecular Properties

Compound Name1-carbamothioyl-3-[3-(carbamothioylcarbamothioylamino)-6-phenylphenanthridin-8-yl]thiourea
PubChem CID24840997
Molecular FormulaC23H19N7S4
Molecular Weight521.72 g/mol
Exact Mass521.06
IUPAC Name1-carbamothioyl-3-[3-(carbamothioylcarbamothioylamino)-6-phenylphenanthridin-8-yl]thiourea
SMILESNC(=S)NC(=S)Nc1ccc2c(c1)nc(-c1ccccc1)c1cc(NC(=S)NC(N)=S)ccc12
InChIInChI=1S/C23H19N7S4/c24-20(31)29-22(33)26-13-6-8-15-16-9-7-14(27-23(34)30-21(25)32)11-18(16)28-19(17(15)10-13)12-4-2-1-3-5-12/h1-11H,(H4,24,26,29,31,33)(H4,25,27,30,32,34)
InChIKeyGSUGVMFPLCNHMD-UHFFFAOYSA-N
XLogP4.11
TPSA113.05 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.72
LogP ≤ 54.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-N,8-N-dimethyl-6-phenylphenanthridine-3,8-diamine
CID 21124518
2-[3-(diaminomethylideneamino)-6-phenylphenanthridin-8-yl]guanidine
CID 11199499
1-[(7-chloro-4-phenylquinazolin-2-yl)amino]-3-phenylthiourea
CID 100750673
1-[(7-methyl-4-phenylquinazolin-2-yl)amino]-3-phenylthiourea
CID 91927994
1-carbamothioyl-3-(3-chlorophenyl)thiourea
CID 12932383
6-phenylphenanthridine-8-sulfonic acid
CID 88948296
quinolin-6-ylthiourea
CID 1480925
2-[3-(carbamothioylamino)phenyl]quinoline-4-carboxylic acid
CID 169357218
N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 1340360
2,2-dimethyl-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]propanamide
CID 17099835
1-tert-butyl-3-(2,3-diphenylquinoxalin-6-yl)urea
CID 71295974
N-[(3,4-dichlorophenyl)carbamothioyl]-4-phenylbenzamide
CID 2209802

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-3-[3-(carbamothioylcarbamothioylamino)-6-phenylphenanthridin-8-yl]thiourea?
The IUPAC name of 1-carbamothioyl-3-[3-(carbamothioylcarbamothioylamino)-6-phenylphenanthridin-8-yl]thiourea (CID 24840997) is 1-carbamothioyl-3-[3-(carbamothioylcarbamothioylamino)-6-phenylphenanthridin-8-yl]thiourea.
What is the SMILES notation for 1-carbamothioyl-3-[3-(carbamothioylcarbamothioylamino)-6-phenylphenanthridin-8-yl]thiourea?
The canonical SMILES for 1-carbamothioyl-3-[3-(carbamothioylcarbamothioylamino)-6-phenylphenanthridin-8-yl]thiourea is NC(=S)NC(=S)Nc1ccc2c(c1)nc(-c1ccccc1)c1cc(NC(=S)NC(N)=S)ccc12.
What is the InChIKey of 1-carbamothioyl-3-[3-(carbamothioylcarbamothioylamino)-6-phenylphenanthridin-8-yl]thiourea?
The InChIKey is GSUGVMFPLCNHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N7S4/c24-20(31)29-22(33)26-13-6-8-15-16-9-7-14(27-23(34)30-21(25)32)11-18(16)28-19(17(15)10-13)12-4-2-1-3-5-12/h1-11H,(H4,24,26,29,31,33)(H4,25,27,30,32,34).
What are the key properties of 1-carbamothioyl-3-[3-(carbamothioylcarbamothioylamino)-6-phenylphenanthridin-8-yl]thiourea?
1-carbamothioyl-3-[3-(carbamothioylcarbamothioylamino)-6-phenylphenanthridin-8-yl]thiourea has a molecular weight of 521.72 g/mol, XLogP of 4.11, 3 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-3-[3-(carbamothioylcarbamothioylamino)-6-phenylphenanthridin-8-yl]thiourea is sourced from PubChem (CID 24840997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).