N-butyl-2-(carbamothioylamino)acetamide

C7H15N3OS — CID 86103798

IUPACN-butyl-2-(carbamothioylamino)acetamide
SMILESCCCCNC(=O)CNC(N)=S
InChIInChI=1S/C7H15N3OS/c1-2-3-4-9-6(11)5-10-7(8)12/h2-5H2,1H3,(H,9,11)(H3,8,10,12)
InChIKeyXGYVRWRGZWDPDO-UHFFFAOYSA-N
MW189.28 g/mol
LogP-0.26
Rot. Bonds5

About N-butyl-2-(carbamothioylamino)acetamide

N-butyl-2-(carbamothioylamino)acetamide (PubChem CID 86103798) has the molecular formula C7H15N3OS and a molecular weight of 189.28 g/mol. Its IUPAC name is N-butyl-2-(carbamothioylamino)acetamide.

Molecular Properties

Compound NameN-butyl-2-(carbamothioylamino)acetamide
PubChem CID86103798
Molecular FormulaC7H15N3OS
Molecular Weight189.28 g/mol
Exact Mass189.09
IUPAC NameN-butyl-2-(carbamothioylamino)acetamide
SMILESCCCCNC(=O)CNC(N)=S
InChIInChI=1S/C7H15N3OS/c1-2-3-4-9-6(11)5-10-7(8)12/h2-5H2,1H3,(H,9,11)(H3,8,10,12)
InChIKeyXGYVRWRGZWDPDO-UHFFFAOYSA-N
XLogP-0.26
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-(carbamoylamino)acetamide;propane
CID 142017204
[2-(butylamino)-2-oxoethyl]carbamothioic S-acid
CID 130217522
N-[2-(butylamino)-2-oxoethyl]butanamide
CID 112990615
2-[(2-bromoacetyl)amino]-N-butylacetamide
CID 82110073
N-butyl-3-(butylamino)-3-sulfanylidenepropanamide
CID 121220053
pentylthiourea;hydrochloride
CID 87769181
N'-butylbutanediamide
CID 12550556
(2S)-2-amino-N-[2-(butylamino)-2-oxoethyl]-3-methylbutanamide
CID 82962524
N-butyl-N'-pentylpropanediamide
CID 89202031
N-pentyl-2-(pentylamino)acetamide
CID 109005932
1-(3-amino-3-sulfanylidenepropyl)-3-butylurea
CID 62666323
N-[2-(nonylamino)-2-oxoethyl]decanamide
CID 166872339

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(carbamothioylamino)acetamide?
The IUPAC name of N-butyl-2-(carbamothioylamino)acetamide (CID 86103798) is N-butyl-2-(carbamothioylamino)acetamide.
What is the SMILES notation for N-butyl-2-(carbamothioylamino)acetamide?
The canonical SMILES for N-butyl-2-(carbamothioylamino)acetamide is CCCCNC(=O)CNC(N)=S.
What is the InChIKey of N-butyl-2-(carbamothioylamino)acetamide?
The InChIKey is XGYVRWRGZWDPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3OS/c1-2-3-4-9-6(11)5-10-7(8)12/h2-5H2,1H3,(H,9,11)(H3,8,10,12).
What are the key properties of N-butyl-2-(carbamothioylamino)acetamide?
N-butyl-2-(carbamothioylamino)acetamide has a molecular weight of 189.28 g/mol, XLogP of -0.26, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(carbamothioylamino)acetamide is sourced from PubChem (CID 86103798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).