1-benzamido-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea

C21H25N3OS2 — CID 146403621

IUPAC1-benzamido-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea
SMILESCC1(C)CC(C)(C)c2cc(NC(=S)NNC(=O)c3ccccc3)ccc2S1
InChIInChI=1S/C21H25N3OS2/c1-20(2)13-21(3,4)27-17-11-10-15(12-16(17)20)22-19(26)24-23-18(25)14-8-6-5-7-9-14/h5-12H,13H2,1-4H3,(H,23,25)(H2,22,24,26)
InChIKeyBHOFKHZUHOTXBT-UHFFFAOYSA-N
MW399.59 g/mol
LogP4.87
Rot. Bonds2

About 1-benzamido-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea

1-benzamido-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea (PubChem CID 146403621) has the molecular formula C21H25N3OS2 and a molecular weight of 399.59 g/mol. Its IUPAC name is 1-benzamido-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea.

Molecular Properties

Compound Name1-benzamido-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea
PubChem CID146403621
Molecular FormulaC21H25N3OS2
Molecular Weight399.59 g/mol
Exact Mass399.14
IUPAC Name1-benzamido-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea
SMILESCC1(C)CC(C)(C)c2cc(NC(=S)NNC(=O)c3ccccc3)ccc2S1
InChIInChI=1S/C21H25N3OS2/c1-20(2)13-21(3,4)27-17-11-10-15(12-16(17)20)22-19(26)24-23-18(25)14-8-6-5-7-9-14/h5-12H,13H2,1-4H3,(H,23,25)(H2,22,24,26)
InChIKeyBHOFKHZUHOTXBT-UHFFFAOYSA-N
XLogP4.87
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.59
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-3-phenyl-N-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-2-enamide
CID 170268189
N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]acetamide
CID 910312
2-methyl-N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]propanamide
CID 1263273
N-[4-(phenylcarbamothioylamino)phenyl]benzamide
CID 17235348
4-[(pyridine-4-carbonylamino)carbamothioylamino]benzoic acid
CID 5138414
N-[4-(benzoylcarbamothioylamino)-2-methylphenyl]benzamide
CID 3311772
1-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)-1-[[4-(trifluoromethoxy)benzoyl]amino]thiourea
CID 146403638
N-(8-benzamidothianthren-2-yl)benzamide
CID 19906687
1-benzamido-3-tert-butylthiourea
CID 2743091
1-benzamido-3-(3-methylphenyl)urea
CID 19798346
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 3934727
1-benzamido-3-[4-(dibenzylsulfamoyl)phenyl]thiourea
CID 23661274

Frequently Asked Questions

What is the IUPAC name of 1-benzamido-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea?
The IUPAC name of 1-benzamido-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea (CID 146403621) is 1-benzamido-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea.
What is the SMILES notation for 1-benzamido-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea?
The canonical SMILES for 1-benzamido-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea is CC1(C)CC(C)(C)c2cc(NC(=S)NNC(=O)c3ccccc3)ccc2S1.
What is the InChIKey of 1-benzamido-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea?
The InChIKey is BHOFKHZUHOTXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS2/c1-20(2)13-21(3,4)27-17-11-10-15(12-16(17)20)22-19(26)24-23-18(25)14-8-6-5-7-9-14/h5-12H,13H2,1-4H3,(H,23,25)(H2,22,24,26).
What are the key properties of 1-benzamido-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea?
1-benzamido-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea has a molecular weight of 399.59 g/mol, XLogP of 4.87, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzamido-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea is sourced from PubChem (CID 146403621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).