[6-[4-(phenylcarbamoylamino)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid

C21H17N5O3S — CID 22022416

IUPAC[6-[4-(phenylcarbamoylamino)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid
SMILESO=C(O)Nc1nc2ccc(Sc3ccc(NC(=O)Nc4ccccc4)cc3)cc2[nH]1
InChIInChI=1S/C21H17N5O3S/c27-20(22-13-4-2-1-3-5-13)23-14-6-8-15(9-7-14)30-16-10-11-17-18(12-16)25-19(24-17)26-21(28)29/h1-12H,(H,28,29)(H2,22,23,27)(H2,24,25,26)
InChIKeyQDKARWYDZQFAEV-UHFFFAOYSA-N
MW419.47 g/mol
LogP5.45
Rot. Bonds5

About [6-[4-(phenylcarbamoylamino)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid

[6-[4-(phenylcarbamoylamino)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid (PubChem CID 22022416) has the molecular formula C21H17N5O3S and a molecular weight of 419.47 g/mol. Its IUPAC name is [6-[4-(phenylcarbamoylamino)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid.

Molecular Properties

Compound Name[6-[4-(phenylcarbamoylamino)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid
PubChem CID22022416
Molecular FormulaC21H17N5O3S
Molecular Weight419.47 g/mol
Exact Mass419.11
IUPAC Name[6-[4-(phenylcarbamoylamino)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid
SMILESO=C(O)Nc1nc2ccc(Sc3ccc(NC(=O)Nc4ccccc4)cc3)cc2[nH]1
InChIInChI=1S/C21H17N5O3S/c27-20(22-13-4-2-1-3-5-13)23-14-6-8-15(9-7-14)30-16-10-11-17-18(12-16)25-19(24-17)26-21(28)29/h1-12H,(H,28,29)(H2,22,23,27)(H2,24,25,26)
InChIKeyQDKARWYDZQFAEV-UHFFFAOYSA-N
XLogP5.45
TPSA119.14 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.47
LogP ≤ 55.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate
CID 23190345
methyl N-[6-(4-acetamidophenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate
CID 13484916
[6-[(Z)-prop-1-enyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid
CID 70609051
methyl N-[6-[4-(pyridine-3-carbonylamino)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate
CID 11750480
methyl N-[6-(4-methoxyphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate
CID 11221181
methyl N-[6-(2-methylphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate
CID 70629928
methyl N-[6-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate;hydrochloride
CID 69412947
[6-[(E)-but-2-enyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid
CID 21328024
2-[(2-chlorobenzoyl)amino]-N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)-1,3-thiazole-4-carboxamide
CID 174577127
[6-[(E)-pent-3-enyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid
CID 21318020
[6-[4-[5-(2-hydroxyethyl)-1,2,5-thiadiazepan-2-yl]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid
CID 170258579
1H-benzimidazol-2-ylcarbamic acid;1-(1H-benzimidazol-2-yl)-3-methylurea
CID 69462051

Frequently Asked Questions

What is the IUPAC name of [6-[4-(phenylcarbamoylamino)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid?
The IUPAC name of [6-[4-(phenylcarbamoylamino)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid (CID 22022416) is [6-[4-(phenylcarbamoylamino)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid.
What is the SMILES notation for [6-[4-(phenylcarbamoylamino)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid?
The canonical SMILES for [6-[4-(phenylcarbamoylamino)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid is O=C(O)Nc1nc2ccc(Sc3ccc(NC(=O)Nc4ccccc4)cc3)cc2[nH]1.
What is the InChIKey of [6-[4-(phenylcarbamoylamino)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid?
The InChIKey is QDKARWYDZQFAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3S/c27-20(22-13-4-2-1-3-5-13)23-14-6-8-15(9-7-14)30-16-10-11-17-18(12-16)25-19(24-17)26-21(28)29/h1-12H,(H,28,29)(H2,22,23,27)(H2,24,25,26).
What are the key properties of [6-[4-(phenylcarbamoylamino)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid?
[6-[4-(phenylcarbamoylamino)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid has a molecular weight of 419.47 g/mol, XLogP of 5.45, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(phenylcarbamoylamino)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid is sourced from PubChem (CID 22022416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).