2-chloro-4-[[(2S)-1,4-dithian-2-yl]methylcarbamoylamino]benzamide

C13H16ClN3O2S2 — CID 95975070

IUPAC2-chloro-4-[[(2S)-1,4-dithian-2-yl]methylcarbamoylamino]benzamide
SMILESNC(=O)c1ccc(NC(=O)NC[C@H]2CSCCS2)cc1Cl
InChIInChI=1S/C13H16ClN3O2S2/c14-11-5-8(1-2-10(11)12(15)18)17-13(19)16-6-9-7-20-3-4-21-9/h1-2,5,9H,3-4,6-7H2,(H2,15,18)(H2,16,17,19)/t9-/m0/s1
InChIKeyCFRDYTQFIGJPAW-VIFPVBQESA-N
MW345.88 g/mol
LogP2.41
Rot. Bonds4

About 2-chloro-4-[[(2S)-1,4-dithian-2-yl]methylcarbamoylamino]benzamide

2-chloro-4-[[(2S)-1,4-dithian-2-yl]methylcarbamoylamino]benzamide (PubChem CID 95975070) has the molecular formula C13H16ClN3O2S2 and a molecular weight of 345.88 g/mol. Its IUPAC name is 2-chloro-4-[[(2S)-1,4-dithian-2-yl]methylcarbamoylamino]benzamide.

Molecular Properties

Compound Name2-chloro-4-[[(2S)-1,4-dithian-2-yl]methylcarbamoylamino]benzamide
PubChem CID95975070
Molecular FormulaC13H16ClN3O2S2
Molecular Weight345.88 g/mol
Exact Mass345.04
IUPAC Name2-chloro-4-[[(2S)-1,4-dithian-2-yl]methylcarbamoylamino]benzamide
SMILESNC(=O)c1ccc(NC(=O)NC[C@H]2CSCCS2)cc1Cl
InChIInChI=1S/C13H16ClN3O2S2/c14-11-5-8(1-2-10(11)12(15)18)17-13(19)16-6-9-7-20-3-4-21-9/h1-2,5,9H,3-4,6-7H2,(H2,15,18)(H2,16,17,19)/t9-/m0/s1
InChIKeyCFRDYTQFIGJPAW-VIFPVBQESA-N
XLogP2.41
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.88
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-(thian-2-ylmethylcarbamoylamino)benzoic acid
CID 80609385
3-amino-2-(1,4-dithian-2-ylmethylamino)benzamide
CID 113489575
4-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-chlorobenzamide
CID 79510866
1-[[(2S)-1,4-dithian-2-yl]methyl]-3-(2-methoxyphenyl)urea
CID 95975277
1-[[(2S)-1,4-dithian-2-yl]methyl]-3-(3-methyl-1,2-oxazol-5-yl)urea
CID 95975313
N-(1,4-dithian-2-ylmethyl)-4-(methylamino)benzamide
CID 113489585
N-(1,4-dithian-2-ylmethyl)-2-fluoro-4-hydroxybenzamide
CID 113355825
4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-2-chlorobenzamide
CID 86819891
1-(2-amino-2-sulfanylideneethyl)-3-(3,4-dichlorophenyl)urea
CID 61127485
N-(4-carbamoyl-3-chlorophenyl)thiophene-3-carboxamide
CID 39170420
(3S)-1-[3-[(4-carbamoyl-3-chlorophenyl)carbamoylamino]propyl]piperidine-3-carboxamide
CID 97445320
N-(4-carbamoyl-3-chlorophenyl)-6-chloropyridazine-3-carboxamide
CID 61051510

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(2S)-1,4-dithian-2-yl]methylcarbamoylamino]benzamide?
The IUPAC name of 2-chloro-4-[[(2S)-1,4-dithian-2-yl]methylcarbamoylamino]benzamide (CID 95975070) is 2-chloro-4-[[(2S)-1,4-dithian-2-yl]methylcarbamoylamino]benzamide.
What is the SMILES notation for 2-chloro-4-[[(2S)-1,4-dithian-2-yl]methylcarbamoylamino]benzamide?
The canonical SMILES for 2-chloro-4-[[(2S)-1,4-dithian-2-yl]methylcarbamoylamino]benzamide is NC(=O)c1ccc(NC(=O)NC[C@H]2CSCCS2)cc1Cl.
What is the InChIKey of 2-chloro-4-[[(2S)-1,4-dithian-2-yl]methylcarbamoylamino]benzamide?
The InChIKey is CFRDYTQFIGJPAW-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16ClN3O2S2/c14-11-5-8(1-2-10(11)12(15)18)17-13(19)16-6-9-7-20-3-4-21-9/h1-2,5,9H,3-4,6-7H2,(H2,15,18)(H2,16,17,19)/t9-/m0/s1.
What are the key properties of 2-chloro-4-[[(2S)-1,4-dithian-2-yl]methylcarbamoylamino]benzamide?
2-chloro-4-[[(2S)-1,4-dithian-2-yl]methylcarbamoylamino]benzamide has a molecular weight of 345.88 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(2S)-1,4-dithian-2-yl]methylcarbamoylamino]benzamide is sourced from PubChem (CID 95975070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).