bis(thiophen-2-ylmethyl)carbamoylsulfanyl-[(2S)-hexan-2-yl]carbamic acid

C18H24N2O3S3 — CID 87946200

IUPACbis(thiophen-2-ylmethyl)carbamoylsulfanyl-[(2S)-hexan-2-yl]carbamic acid
SMILESCCCC[C@H](C)N(SC(=O)N(Cc1cccs1)Cc1cccs1)C(=O)O
InChIInChI=1S/C18H24N2O3S3/c1-3-4-7-14(2)20(17(21)22)26-18(23)19(12-15-8-5-10-24-15)13-16-9-6-11-25-16/h5-6,8-11,14H,3-4,7,12-13H2,1-2H3,(H,21,22)/t14-/m0/s1
InChIKeyMMNDCEFGVLIVRQ-AWEZNQCLSA-N
MW412.60 g/mol
LogP6.14
Rot. Bonds8

About bis(thiophen-2-ylmethyl)carbamoylsulfanyl-[(2S)-hexan-2-yl]carbamic acid

bis(thiophen-2-ylmethyl)carbamoylsulfanyl-[(2S)-hexan-2-yl]carbamic acid (PubChem CID 87946200) has the molecular formula C18H24N2O3S3 and a molecular weight of 412.60 g/mol. Its IUPAC name is bis(thiophen-2-ylmethyl)carbamoylsulfanyl-[(2S)-hexan-2-yl]carbamic acid.

Molecular Properties

Compound Namebis(thiophen-2-ylmethyl)carbamoylsulfanyl-[(2S)-hexan-2-yl]carbamic acid
PubChem CID87946200
Molecular FormulaC18H24N2O3S3
Molecular Weight412.60 g/mol
Exact Mass412.09
IUPAC Namebis(thiophen-2-ylmethyl)carbamoylsulfanyl-[(2S)-hexan-2-yl]carbamic acid
SMILESCCCC[C@H](C)N(SC(=O)N(Cc1cccs1)Cc1cccs1)C(=O)O
InChIInChI=1S/C18H24N2O3S3/c1-3-4-7-14(2)20(17(21)22)26-18(23)19(12-15-8-5-10-24-15)13-16-9-6-11-25-16/h5-6,8-11,14H,3-4,7,12-13H2,1-2H3,(H,21,22)/t14-/m0/s1
InChIKeyMMNDCEFGVLIVRQ-AWEZNQCLSA-N
XLogP6.14
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.60
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3-[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino]butanoic acid
CID 118620773
2-[bis(thiophen-2-ylmethyl)carbamoyl-butylamino]acetic acid
CID 118113458
2-(methylcarbamoylamino)-N,N-bis(thiophen-2-ylmethyl)hexanamide
CID 76534196
[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-butylazanium
CID 7263471
2-[pentyl(thiophen-2-ylmethyl)amino]acetic acid
CID 175704817
2-[butan-2-yl(thiophen-2-ylmethyl)amino]acetic acid
CID 60833114
N-ethyl-2,2-diphenyl-N-(thiophen-2-ylmethyl)acetamide
CID 134014388
N-butyl-2-chloro-N-(thiophen-2-ylmethyl)acetamide
CID 15063295
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]pentanamide
CID 7288793
methyl (2R)-2-[[amino-[bis(thiophen-2-ylmethyl)amino]methylidene]amino]hexanoate
CID 163791117
3-[propan-2-yl(thiophen-2-ylmethyl)amino]butanoic acid
CID 61451665
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butyl-2-chloropropanamide
CID 4032692

Frequently Asked Questions

What is the IUPAC name of bis(thiophen-2-ylmethyl)carbamoylsulfanyl-[(2S)-hexan-2-yl]carbamic acid?
The IUPAC name of bis(thiophen-2-ylmethyl)carbamoylsulfanyl-[(2S)-hexan-2-yl]carbamic acid (CID 87946200) is bis(thiophen-2-ylmethyl)carbamoylsulfanyl-[(2S)-hexan-2-yl]carbamic acid.
What is the SMILES notation for bis(thiophen-2-ylmethyl)carbamoylsulfanyl-[(2S)-hexan-2-yl]carbamic acid?
The canonical SMILES for bis(thiophen-2-ylmethyl)carbamoylsulfanyl-[(2S)-hexan-2-yl]carbamic acid is CCCC[C@H](C)N(SC(=O)N(Cc1cccs1)Cc1cccs1)C(=O)O.
What is the InChIKey of bis(thiophen-2-ylmethyl)carbamoylsulfanyl-[(2S)-hexan-2-yl]carbamic acid?
The InChIKey is MMNDCEFGVLIVRQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24N2O3S3/c1-3-4-7-14(2)20(17(21)22)26-18(23)19(12-15-8-5-10-24-15)13-16-9-6-11-25-16/h5-6,8-11,14H,3-4,7,12-13H2,1-2H3,(H,21,22)/t14-/m0/s1.
What are the key properties of bis(thiophen-2-ylmethyl)carbamoylsulfanyl-[(2S)-hexan-2-yl]carbamic acid?
bis(thiophen-2-ylmethyl)carbamoylsulfanyl-[(2S)-hexan-2-yl]carbamic acid has a molecular weight of 412.60 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(thiophen-2-ylmethyl)carbamoylsulfanyl-[(2S)-hexan-2-yl]carbamic acid is sourced from PubChem (CID 87946200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).